Vibrational Frequencies calculated at QCISD(T)/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3825 |
3698 |
|
|
|
|
| 2 |
A' |
3156 |
3051 |
|
|
|
|
| 3 |
A' |
1772 |
1713 |
|
|
|
|
| 4 |
A' |
1360 |
1315 |
|
|
|
|
| 5 |
A' |
1006 |
973 |
|
|
|
|
| 6 |
A' |
927 |
896 |
|
|
|
|
| 7 |
A' |
630 |
609 |
|
|
|
|
| 8 |
A' |
341 |
330 |
|
|
|
|
| 9 |
A" |
3238 |
3131 |
|
|
|
|
| 10 |
A" |
787 |
760 |
|
|
|
|
| 11 |
A" |
599 |
579 |
|
|
|
|
| 12 |
A" |
319 |
308 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8979.1 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8681.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.